CID 120925

17-oxo-4-propyl-2,16,19,20-tetrahydrocuraninium chloride

Structural Information

Molecular Formula
C22H27N2O
SMILES
CCC[N+]12CCC34[C@@H]1C[C@@H](C(=CC)C2)C(=C3NC5=CC=CC=C45)C=O
InChI
InChI=1S/C22H26N2O/c1-3-10-24-11-9-22-18-7-5-6-8-19(18)23-21(22)17(14-25)16(12-20(22)24)15(4-2)13-24/h4-8,14,16,20H,3,9-13H2,1-2H3/p+1/t16-,20-,22?,24?/m0/s1
InChIKey
NNGQLOSIKGOGJJ-PBRMVIDLSA-O
Compound name
(11S,17S)-12-ethylidene-14-propyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.21234 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.21962 181.6
[M+Na]+ 358.20156 194.4
[M+NH4]+ 353.24616 194.9
[M+K]+ 374.17550 185.7
[M-H]- 334.20506 184.3
[M+Na-2H]- 356.18701 184.0
[M]+ 335.21179 184.8
[M]- 335.21289 184.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.